trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol

C22H27N7O2 — CID 167049831

IUPACtrans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol
SMILESCOc1nc2c(cc1Nc1ncc3ccnc(N[C@H]4CCC[C@@H]4O)c3n1)CN(C)CC2
InChIInChI=1S/C22H27N7O2/c1-29-9-7-15-14(12-29)10-17(21(26-15)31-2)27-22-24-11-13-6-8-23-20(19(13)28-22)25-16-4-3-5-18(16)30/h6,8,10-11,16,18,30H,3-5,7,9,12H2,1-2H3,(H,23,25)(H,24,27,28)/t16-,18-/m0/s1
InChIKeyUWBUZQOMODMARP-WMZOPIPTSA-N
MW421.51 g/mol
LogP2.49
Rot. Bonds5

About trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol

trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol (PubChem CID 167049831) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol
PubChem CID167049831
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Nametrans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol
SMILESCOc1nc2c(cc1Nc1ncc3ccnc(N[C@H]4CCC[C@@H]4O)c3n1)CN(C)CC2
InChIInChI=1S/C22H27N7O2/c1-29-9-7-15-14(12-29)10-17(21(26-15)31-2)27-22-24-11-13-6-8-23-20(19(13)28-22)25-16-4-3-5-18(16)30/h6,8,10-11,16,18,30H,3-5,7,9,12H2,1-2H3,(H,23,25)(H,24,27,28)/t16-,18-/m0/s1
InChIKeyUWBUZQOMODMARP-WMZOPIPTSA-N
XLogP2.49
TPSA108.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol (CID 167049831) is trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol is COc1nc2c(cc1Nc1ncc3ccnc(N[C@H]4CCC[C@@H]4O)c3n1)CN(C)CC2.
What is the InChIKey of trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol?
The InChIKey is UWBUZQOMODMARP-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-29-9-7-15-14(12-29)10-17(21(26-15)31-2)27-22-24-11-13-6-8-23-20(19(13)28-22)25-16-4-3-5-18(16)30/h6,8,10-11,16,18,30H,3-5,7,9,12H2,1-2H3,(H,23,25)(H,24,27,28)/t16-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol?
trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol has a molecular weight of 421.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 167049831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).